2-(4-chlorophenyl)-N-[[5-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine

C20H21ClN2O2S — CID 53271931

IUPAC2-(4-chlorophenyl)-N-[[5-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
SMILESCOc1ccc(-c2cnc(CNCCc3ccc(Cl)cc3)s2)c(OC)c1
InChIInChI=1S/C20H21ClN2O2S/c1-24-16-7-8-17(18(11-16)25-2)19-12-23-20(26-19)13-22-10-9-14-3-5-15(21)6-4-14/h3-8,11-12,22H,9-10,13H2,1-2H3
InChIKeyQHGKAKCKMGUCTE-UHFFFAOYSA-N
MW388.92 g/mol
LogP4.81
Rot. Bonds8

About 2-(4-chlorophenyl)-N-[[5-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine

2-(4-chlorophenyl)-N-[[5-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine (PubChem CID 53271931) has the molecular formula C20H21ClN2O2S and a molecular weight of 388.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[[5-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[[5-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
PubChem CID53271931
Molecular FormulaC20H21ClN2O2S
Molecular Weight388.92 g/mol
Exact Mass388.10
IUPAC Name2-(4-chlorophenyl)-N-[[5-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
SMILESCOc1ccc(-c2cnc(CNCCc3ccc(Cl)cc3)s2)c(OC)c1
InChIInChI=1S/C20H21ClN2O2S/c1-24-16-7-8-17(18(11-16)25-2)19-12-23-20(26-19)13-22-10-9-14-3-5-15(21)6-4-14/h3-8,11-12,22H,9-10,13H2,1-2H3
InChIKeyQHGKAKCKMGUCTE-UHFFFAOYSA-N
XLogP4.81
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-chlorophenyl)-N-[[5-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53271932
2-phenyl-N-[[5-(2,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53273059
N-[[5-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]cyclopropanamine
CID 53271892
2-(4-methoxyphenyl)-N-[(5-phenyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 53271692
2-(3-chlorophenyl)-N-[[5-(2,3-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272031
[5-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methanol
CID 53273851
N-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 53272874
2-(4-chlorophenyl)-N-[[5-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272786
N-[[5-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-1-[2-(trifluoromethyl)phenyl]methanamine
CID 53271911
N-[[5-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-pyridin-2-ylethanamine
CID 53271885
2-(2-chlorophenyl)-N-[[5-(2,4,5-trimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53273060
2-(4-fluorophenyl)-N-[[5-(3-methoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine
CID 53272372

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[[5-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine?
The IUPAC name of 2-(4-chlorophenyl)-N-[[5-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine (CID 53271931) is 2-(4-chlorophenyl)-N-[[5-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[[5-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine?
The canonical SMILES for 2-(4-chlorophenyl)-N-[[5-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine is COc1ccc(-c2cnc(CNCCc3ccc(Cl)cc3)s2)c(OC)c1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[[5-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine?
The InChIKey is QHGKAKCKMGUCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2S/c1-24-16-7-8-17(18(11-16)25-2)19-12-23-20(26-19)13-22-10-9-14-3-5-15(21)6-4-14/h3-8,11-12,22H,9-10,13H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-N-[[5-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine?
2-(4-chlorophenyl)-N-[[5-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine has a molecular weight of 388.92 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[[5-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 53271931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).